LAMMPS (28 Feb 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
  using 1 OpenMP thread(s) per MPI task
# Test case / example for fix electron/stopping
# One fast atom, no other interactions.
# Stopping only applied in a smaller box in the middle.
#
# Also uses fix dt/reset, as one should when energies are high
# enough to require electronic stopping.

units metal
boundary p p p
timestep 0.0001

lattice fcc 1
Lattice spacing in x,y,z = 1 1 1

region rbox block -100 100 -100 100 -100 100
region rsmallbox block -90 90 -90 90 -90 90

create_box 1 rbox
Created orthogonal box = (-100 -100 -100) to (100 100 100)
  1 by 1 by 1 MPI processor grid

mass 1 28.0855

create_atoms 1 single 0 0 0
Created 1 atoms
  create_atoms CPU = 4.05312e-06 secs
velocity all set 1120 1620 389

pair_style zero 1
pair_coeff * * 1

fix fdt all dt/reset 1 NULL 0.001 0.1 emax 20.0
fix fel all electron/stopping 1.0 Si.Si.elstop minneigh 0 region rsmallbox
fix fnve all nve

compute ek all ke/atom
compute ektot all reduce sum c_ek

thermo 100
thermo_style custom step time dt f_fel c_ektot

#dump mydump all custom 200 elstop.only.dump id x y z vx vy vz fx fy fz c_ek

run 10000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3
  ghost atom cutoff = 3
  binsize = 1.5, bins = 134 134 134
  2 neighbor lists, perpetual/occasional/extra = 1 1 0
  (1) pair zero, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) fix electron/stopping, occasional
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 13.31 | 13.31 | 13.31 Mbytes
Step Time Dt f_fel c_ektot 
       0            0  4.98128e-05            0    5865.5525 
     100 0.0049972222 5.0137252e-05    76.048699     5789.883 
     200  0.010027278 5.0467945e-05    151.67477    5714.2548 
     300  0.015090636 5.0803375e-05     226.8806    5639.0469 
     400  0.020187777 5.1143663e-05     301.6685    5564.2569 
     500  0.025319192 5.1488933e-05    376.04082    5489.8825 
     600  0.030485386 5.1839314e-05    449.99984    5415.9215 
     700  0.035686876 5.2194938e-05    523.54788    5342.3714 
     800  0.040924195 5.2555944e-05    596.68721      5269.23 
     900  0.046197886 5.2922477e-05    669.42011    5196.4951 
    1000   0.05150851 5.3294685e-05    741.74883    5124.1643 
    1100  0.056856642 5.3672723e-05    813.67563    5052.2355 
    1200  0.062229338 5.3731851e-05    824.43012    5041.1224 
    1300  0.067602524 5.3731851e-05    824.43012    5041.1224 
    1400  0.072978188 5.387166e-05    850.91948    5014.9907 
    1500   0.07838447 5.425887e-05    922.23961    4943.6685 
    1600   0.08382978 5.4652329e-05    993.16341    4872.7428 
    1700  0.089299984 5.4705935e-05    1002.3545     4863.198 
    1800  0.094770578 5.4705935e-05    1002.3545     4863.198 
    1900   0.10024117 5.4705935e-05    1002.3545     4863.198 
    2000   0.10571333 5.4819488e-05    1022.8338    4843.0716 
    2100   0.11121515 5.5222127e-05    1093.1986    4772.7048 
    2200   0.11675757 5.5631458e-05    1163.1724    4702.7291 
    2300   0.12234126 5.6047675e-05    1232.7573    4633.1422 
    2400   0.12796692 5.6470985e-05    1301.9555     4563.942 
    2500   0.13363527 5.6901598e-05    1370.7692    4495.1264 
    2600   0.13934706 5.7339739e-05    1439.2006    4426.6932 
    2700   0.14510304 5.7785637e-05    1507.2516    4358.6403 
    2800     0.150904 5.8239536e-05    1574.9245    4290.9655 
    2900   0.15675076 5.8701688e-05    1642.2213    4223.6668 
    3000   0.16264416 5.9172358e-05    1709.1441    4156.7422 
    3100   0.16858505 5.9651822e-05     1775.695    4090.1894 
    3200   0.17457434 6.0140369e-05    1841.8761    4024.0064 
    3300   0.18061294 6.0638302e-05    1907.6894    3958.1913 
    3400   0.18669814 6.0949329e-05    1947.6558    3917.8967 
    3500   0.19279307 6.0949329e-05    1947.6558    3917.8967 
    3600     0.198888 6.0949329e-05    1947.6558    3917.8967 
    3700   0.20498294 6.0949329e-05    1947.6558    3917.8967 
    3800   0.21107787 6.0949329e-05    1947.6558    3917.8967 
    3900    0.2171728 6.0949329e-05    1947.6558    3917.8967 
    4000   0.22326773 6.0949329e-05    1947.6558    3917.8967 
    4100   0.22936267 6.0949329e-05    1947.6558    3917.8967 
    4200    0.2354576 6.0949329e-05    1947.6558    3917.8967 
    4300   0.24155253 6.0949329e-05    1947.6558    3917.8967 
    4400   0.24764747 6.0949329e-05    1947.6558    3917.8967 
    4500    0.2537424 6.0949329e-05    1947.6558    3917.8967 
    4600   0.25983733 6.0949329e-05    1947.6558    3917.8967 
    4700   0.26593227 6.0949329e-05    1947.6558    3917.8967 
    4800    0.2720272 6.0949329e-05    1947.6558    3917.8967 
    4900   0.27812213 6.0949329e-05    1947.6558    3917.8967 
    5000   0.28421706 6.0949329e-05    1947.6558    3917.8967 
    5100     0.290312 6.0949329e-05    1947.6558    3917.8967 
    5200   0.29640693 6.0949329e-05    1947.6558    3917.8967 
    5300   0.30250186 6.0949329e-05    1947.6558    3917.8967 
    5400    0.3085968 6.0949329e-05    1947.6558    3917.8967 
    5500   0.31469173 6.0949329e-05    1947.6558    3917.8967 
    5600   0.32078666 6.0949329e-05    1947.6558    3917.8967 
    5700   0.32688159 6.0949329e-05    1947.6558    3917.8967 
    5800   0.33297653 6.0949329e-05    1947.6558    3917.8967 
    5900   0.33907146 6.0949329e-05    1947.6558    3917.8967 
    6000   0.34516639 6.0949329e-05    1947.6558    3917.8967 
    6100   0.35126133 6.0949329e-05    1947.6558    3917.8967 
    6200   0.35735626 6.0949329e-05    1947.6558    3917.8967 
    6300   0.36345119 6.0949329e-05    1947.6558    3917.8967 
    6400   0.36954612 6.0949329e-05    1947.6558    3917.8967 
    6500   0.37564106 6.0949329e-05    1947.6558    3917.8967 
    6600   0.38173599 6.0949329e-05    1947.6558    3917.8967 
    6700   0.38783092 6.0949329e-05    1947.6558    3917.8967 
    6800   0.39392586 6.0949329e-05    1947.6558    3917.8967 
    6900   0.40002079 6.0949329e-05    1947.6558    3917.8967 
    7000   0.40611572 6.0949329e-05    1947.6558    3917.8967 
    7100   0.41221066 6.0949329e-05    1947.6558    3917.8967 
    7200   0.41830559 6.0949329e-05    1947.6558    3917.8967 
    7300   0.42440052 6.0949329e-05    1947.6558    3917.8967 
    7400   0.43049545 6.0949329e-05    1947.6558    3917.8967 
    7500   0.43659039 6.0949329e-05    1947.6558    3917.8967 
    7600   0.44268532 6.0949329e-05    1947.6558    3917.8967 
    7700   0.44878025 6.0949329e-05    1947.6558    3917.8967 
    7800   0.45487519 6.0949329e-05    1947.6558    3917.8967 
    7900   0.46097012 6.0949329e-05    1947.6558    3917.8967 
    8000   0.46706505 6.0949329e-05    1947.6558    3917.8967 
    8100   0.47315998 6.0949329e-05    1947.6558    3917.8967 
    8200   0.47925492 6.0949329e-05    1947.6558    3917.8967 
    8300   0.48534985 6.0949329e-05    1947.6558    3917.8967 
    8400   0.49144478 6.0949329e-05    1947.6558    3917.8967 
    8500   0.49753972 6.0949329e-05    1947.6558    3917.8967 
    8600   0.50363465 6.0949329e-05    1947.6558    3917.8967 
    8700   0.50972958 6.0949329e-05    1947.6558    3917.8967 
    8800   0.51582452 6.0949329e-05    1947.6558    3917.8967 
    8900   0.52191945 6.0949329e-05    1947.6558    3917.8967 
    9000   0.52801438 6.0949329e-05    1947.6558    3917.8967 
    9100   0.53410931 6.0949329e-05    1947.6558    3917.8967 
    9200   0.54020425 6.0949329e-05    1947.6558    3917.8967 
    9300   0.54629918 6.0949329e-05    1947.6558    3917.8967 
    9400   0.55239411 6.0949329e-05    1947.6558    3917.8967 
    9500   0.55848905 6.0949329e-05    1947.6558    3917.8967 
    9600   0.56458398 6.0949329e-05    1947.6558    3917.8967 
    9700   0.57067891 6.0949329e-05    1947.6558    3917.8967 
    9800   0.57677384 6.0949329e-05    1947.6558    3917.8967 
    9900   0.58286878 6.0949329e-05    1947.6558    3917.8967 
   10000   0.58896371 6.0949329e-05    1947.6558    3917.8967 
Loop time of 1.25184 on 1 procs for 10000 steps with 1 atoms

Performance: 42.066 ns/day, 0.571 hours/ns, 7988.216 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0005827  | 0.0005827  | 0.0005827  |   0.0 |  0.05
Neigh   | 1.2134     | 1.2134     | 1.2134     |   0.0 | 96.93
Comm    | 0.02822    | 0.02822    | 0.02822    |   0.0 |  2.25
Output  | 0.0017159  | 0.0017159  | 0.0017159  |   0.0 |  0.14
Modify  | 0.0052147  | 0.0052147  | 0.0052147  |   0.0 |  0.42
Other   |            | 0.002664   |            |       |  0.21

Nlocal:    1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 960
Dangerous builds = 568
Total wall time: 0:00:01
